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@ARTICLE{Lazi:155068,
      author       = {Lazić, Predrag and Caciuc, Vasile and Atodiresei, Nicolae
                      and Callsen, Martin and Blügel, Stefan},
      title        = {{F}irst-principles insights into the electronic and
                      magnetic structure of hybrid organic-metal interfaces},
      journal      = {Journal of physics / Condensed matter},
      volume       = {26},
      number       = {26},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2014-04253},
      pages        = {263001},
      year         = {2014},
      abstract     = {In this review we summarize our experience gained from
                      several recent ab initio studies aimed to investigate how
                      the competition between short-ranged chemical and
                      long-ranged dispersion interactions determines the bonding
                      mechanism of a specific set of chemically functionalized
                      π-conjugated organic molecules on non-magnetic and magnetic
                      metal surfaces. A key point of this review is to provide a
                      detailed analysis on the issue of how to tune the strength
                      of the organic molecule-surface interaction, such that the
                      nature of the molecular bonding exhibits the specific
                      electronic features of the physisorption or chemisorption
                      bonding mechanisms. In particular, we discuss in detail how
                      the precise control of these bonding mechanisms can be used
                      to design specific electronic and magnetic properties of
                      hybrid organic-metallic interfaces. Furthermore, our
                      first-principles simulations provide not only the basic
                      insights needed to interpret surface-science experiments,
                      but are also a key tool to design organic-substrate systems
                      with tailored properties that can be integrated into future
                      organic-based devices for molecular electronics and
                      molecular spintronics applications.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000337349200002},
      doi          = {10.1088/0953-8984/26/26/263001},
      url          = {https://juser.fz-juelich.de/record/155068},
}